2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile

C18H12ClF3N4OS — CID 118042723

IUPAC2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile
SMILESCCSc1cc(Cl)c(C#N)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12ClF3N4OS/c1-2-28-16-7-13(19)10(8-23)5-15(16)25-26-9-24-14-4-3-11(18(20,21)22)6-12(14)17(26)27/h3-7,9,25H,2H2,1H3
InChIKeyXPAFTFACGOJENY-UHFFFAOYSA-N
MW424.84 g/mol
LogP4.93
Rot. Bonds4

About 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile

2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile (PubChem CID 118042723) has the molecular formula C18H12ClF3N4OS and a molecular weight of 424.84 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile
PubChem CID118042723
Molecular FormulaC18H12ClF3N4OS
Molecular Weight424.84 g/mol
Exact Mass424.04
IUPAC Name2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile
SMILESCCSc1cc(Cl)c(C#N)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12ClF3N4OS/c1-2-28-16-7-13(19)10(8-23)5-15(16)25-26-9-24-14-4-3-11(18(20,21)22)6-12(14)17(26)27/h3-7,9,25H,2H2,1H3
InChIKeyXPAFTFACGOJENY-UHFFFAOYSA-N
XLogP4.93
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile (CID 118042723) is 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile is CCSc1cc(Cl)c(C#N)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
The InChIKey is XPAFTFACGOJENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4OS/c1-2-28-16-7-13(19)10(8-23)5-15(16)25-26-9-24-14-4-3-11(18(20,21)22)6-12(14)17(26)27/h3-7,9,25H,2H2,1H3.
What are the key properties of 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile has a molecular weight of 424.84 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfanyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile is sourced from PubChem (CID 118042723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).